N-[(2S,4R,6R)-2-(4-tert-butylphenyl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 820073
• Molecular Formular: C20H31NO2
• Molecular Mass: 317.46564
• Monoisotopic Mass: 317.23547924
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C(C)C)NC(=O)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc(cc1)C(C)(C)C)C(C)C
• InChI: InChI=1S/C20H31NO2/c1-13(2)18-11-17(21-14(3)22)12-19(23-18)15-7-9-16(10-8-15)20(4,5)6/h7-10,13,17-19H,11-12H2,1-6H3,(H,21,22)/t17-,18-,19+/m1/s1
• InChIKey: ZPEJDMOKRUVDSJ-QRVBRYPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(4-tert-butylphenyl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(4-tert-butylphenyl)-6-isopropyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(4-tert-butylphenyl)-6-isopropyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.11759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7879405
• LogD (pH = 7.4): 3.7879405
• Log P: 3.7879405
• Molar Refractivity: 94.2012 cm^3
• Polarizability: 37.205986 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -4.41
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4